bugBKChem - Bugs: bug #15842, Importing SMILES strings does NOT...

 
 

bug #15842: Importing SMILES strings does NOT handle explicet Hydrogens Correctly

Submitted by:  None
Submitted on:  Tue 21 Feb 2006 06:55:40 PM UTC  
 
Category: NoneSeverity: 3 - Normal
Item Group: generalStatus: Postponed
Privacy: PublicAssigned to: Beda Kosata <beda>
Open/Closed: Open

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Tue 07 Mar 2006 08:07:04 AM UTC, comment #1:

Yes, support for this feature of SMILES is not implemented and also not "inteligently" ignored. It will be hopefully added in some future version, at least in some crude way. Right now it is the state of the implementation :(

Beda Kosata <beda>
Project AdministratorIn charge of this item.
Tue 21 Feb 2006 06:55:40 PM UTC, original submission:

For Example:

Raloxofine SMILES displays correctly like this:
Oc1cccc(c1)c2sc3cc(O)ccc3c2C(=O)c4ccc(OCC[N]5CCCCC5)cc4

However, if input using the equivalent SMILES which only has one of the explicit hydrogens added, it does NOT display correctly:
Oc1cccc(c1)c2sc3cc(O)ccc3c2C(=O)c4ccc(OCC[NH]5CCCCC5)cc4
*
The incorrect display shows the H connected to the N and then a carbon ring contaning the H as a heteroatom rather than the N.

Anonymous

 

(Note: upload size limit is set to 16384 kB, after insertion of the required escape characters.)

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Follow 2 latest changes.

Date Changed By Updated Field Previous Value => Replaced By
Tue 07 Mar 2006 08:07:04 AM UTCbedaStatusNone=>Postponed
Thu 02 Mar 2006 07:20:51 AM UTCbedaAssigned toNone=>beda

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